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PuThSi

Alexandria ALEX

Alex-ID: agm005682959 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
PuThSi
Alex-ID
agm005682959
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
217.89
ų
Cell a
4.3367
Å
Cell b
7.6168
Å
Cell c
7.6168
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThSi
Pu
3.00 · 33.3%
Th
3.00 · 33.3%
Si
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.4320
eV/atom
Corrected total energy
-85.4202
eV
Raw total energy
-85.4202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.3606
Total magnetisation
16.7424
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Pu3Si Th3Si2

Computed at

2023-06-18 11:11:38.850911

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682959).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005682959
data_agm005682959
_cell_length_a     4.33669
_cell_length_b     7.61676
_cell_length_c     7.61677
_cell_angle_alpha  119.99993
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.88640
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.00000 0.75816 0.75817 1.00000
  Pu2 Pu 0.00000 0.99999 0.24183 1.00000
  Pu3 Pu 0.00000 0.24183 0.00000 1.00000
  Th1 Th 0.50000 0.42876 0.42876 1.00000
  Th2 Th 0.50000 1.00000 0.57124 1.00000
  Th3 Th 0.50000 0.57124 0.00000 1.00000
  Si1 Si 0.00000 0.33333 0.66666 1.00000
  Si2 Si 0.00000 0.66667 0.33334 1.00000
  Si3 Si 0.50000 0.99999 0.00000 1.00000
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